MassBank Record: MSBNK-EPA-ENTACT_AGILENT002389
ACCESSION: MSBNK-EPA-ENTACT_AGILENT002389
RECORD_TITLE: Raloxifene; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Raloxifene
CH$NAME: Evista
CH$NAME: Keoxifene
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H27NO4S
CH$EXACT_MASS: 473.1660790879
CH$SMILES: OC1C=CC(=CC=1)C1SC2=CC(O)=CC=C2C=1C(=O)C1C=CC(=CC=1)OCCN1CCCCC1
CH$IUPAC: InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
CH$LINK: CAS
84449-90-1
CH$LINK: CHEMSPIDER
4859
CH$LINK: INCHIKEY
GZUITABIAKMVPG-UHFFFAOYSA-N
AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: PRECURSOR_M/Z 472.1588026362
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-03di-0039000000-7869c05e6b5fc8df4738
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
93.034588 2.309774 23
211.022309 1.452084 14
212.030134 1.537719 15
239.017224 24.553591 245
240.025049 13.413773 134
241.032874 11.230748 112
267.012138 7.753968 77
267.045153 1.021191 10
316.056349 1.023687 10
331.043439 1.012043 10
332.050573 3.012178 30
343.042748 2.135063 21
359.038353 2.188422 21
360.046178 99.999997 999
360.118949 1.716739 17
361.053312 27.425095 273
472.158803 7.982248 79
//